* Platinum Z = 78 Z_val = 10 * Units: Hartrees * Type : DF AREP GAUSSIAN/CRYSTAL parameterization * Core radii l value core radii (au) ------- --------------- s 2.36 p 2.43 d 1.15 * Localisation radii, (r_loc, |V_l - V_l'|<10^-5 for r>r_loc and all l,l') Pseudopotential Type r_loc (au) -------------------- ----------- Localised (Grid) 2.74 Parameterised (Gaussians) 3.34 * Eigenvalues of the 5d(9)6s(1) state LS Coupling [3D] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.22283 -0.29551 -0.28444 -0.28431 d -0.47507 -0.41238 -0.41516 -0.41373 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 5d(9)6s(1) [3D] state kinetic energy = 20.86356 el-ion interaction energy = -69.34627 (s part = -3.50688) (d part = -65.83939) Hartree energy = 24.73970 exchange energy = -2.50182 ------------------------------------------------- total energy = -26.24484 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 5d(9)6s(1) 3D 0.00000 0.00000 AV 0.00000 0.00000 5d(10) 1S 0.01396 0.04013 AV 0.02457 0.02980 5d(9)6p(1) 3F 0.13796 0.15657 AV -0.12451 -0.12591 5d(8)6s(2) 3F 0.03253 0.01885 AV 0.04438 0.04749 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.